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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand.

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Sat Jan 01 2022
Journal Name
The 2nd Universitas Lampung International Conference On Science, Technology, And Environment (ulicoste) 2021
Investigation of the vibrational spectral and electronic properties for ZnxBe7-xO7 wurtzoid via DFT approximation
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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Characterization with Antimicrobial Studies of mixed Curcumin Schiff Base–L-dopa with Divalent Cations Complexes
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In the present article, mixed ligand metal (II) complexes have been synthesized with Schiff base (1E, 5Z, 6E)-1,7 bis (4-hydroxy-3- methoxyphenyl)-5-(3-hydroxyphenyl) imino) hepta-1,6-dien-3-one derived from Curcumin and 3-aminophenol as primary ligand and L-dopa as a secondary ligand. The Schiff base act as bidentate and arrange to the metals through the azomethine (C=N) nitrogen and (C=O) oxygen atom. The mode of bonding of the Schiff base has been affirmed on the infrared by the UV-Visible, 1H, and 13C NMR spectroscopic techniques. The magnetic susceptibility and the UV-Vis data of the complexes propose octahedral geometry around the central metal ion. The information appears that the complexes have the structure of [L-M-(L-dopa)] system

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Publication Date
Wed Nov 02 2022
Journal Name
Neuroquantology
Inhibition activity of mucilage prepared of Salvia hispanica as anti filamentary and anticancer
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An International Publisher for Academic and Scientific Journals The mucilage of white and black chia seeds were extracted and determining their contents of bioactive compounds such as tannins, glycosides, flavonoids, phenols, and studying their activity as anti-filamentary and anticancer. Results showed that tannins exist in white chia seeds with 35%while it is 38% in black seeds, flavonoids represent 0.98mg/ml in white chia seeds and 1.5 mg/ml for black seeds. Both kinds of seeds showed anti-filamentaryactivity, the inhibition ratio was 86.5% for white seeds and 97.3% for black seeds. Chia black seeds showed anticancer activity and the inhibition of the tumor muscle cell line ratio (GI%) was 34.8% at 50mg/ml concentration and 88.4%

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Publication Date
Fri May 03 2019
Journal Name
Photonics
Design Investigation of 4 × 4 Nonblocking Hybrid Plasmonic Electrooptic Switch
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This paper proposes a compact, plasmonic-based 4 × 4 nonblocking switch for optical networks. This device uses six 2 × 2 plasmonic Mach-Zehnder switch (MZS), whose arm waveguide is supported by a JRD1 polymer layer as a high electro-optic coefficient material. The 4 × 4 switch is designed in COMSOL environment for 1550 nm wavelength operation. The performance of the proposed switch outperforms those of conventional (nonplasmonic) counterparts. The designed switch yields a compact structure ( 500 × 70   µ m 2 ) having V π L = 12   V · µ m , 1.5 THz optical bandwidth, 7.7 dB insertion loss, and −26.5 dB crosstalk. The capability of the switch to route 8 × 40 Gbps WDM signal is demonstrated successfully.

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Publication Date
Fri Jan 01 2021
Journal Name
International Journal Of Thermal Sciences
Experimental and numerical investigations of heat transfer enhancement in shell and helically microtube heat exchanger using nanofluids
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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Dithiocarbamates derivatives as anticancer agents: A Review
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Publication Date
Mon Mar 01 2021
Journal Name
Medico-legal Update
Asprosin Role for Obese Male Patients with Diabetic Mellitus Type II
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Hormones, their receptors, and the associated signaling pathways make compelling drug targets because of their wide-ranging biological significance to study the role of asprosin in obese male patients with diabetic mellitus type II. ELISA method was used to assay asprosin and insulin. Blood was taken with drawn sample from 30 obese normal patients with age range (40-60) years, 30 diabetic patients with age range (40-60) years at duration of disease (1-5) years and 30 normal healthy patients. The mean difference between T2DM according to insulin % (23.8±0.6) was increased than the mean of IFG (17.7±1.0) (P 0.000). The mean difference between T2DM according to asprosin (122.1±21.8) was increased than the mean of IFG (51.4±2.7) (P 0

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Publication Date
Sat Jan 01 2022
Journal Name
3rd International Scientific Conference Of Alkafeel University (iscku 2021)
Investigations for the critical vehicle velocities on a curved path
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